6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine

C11H16ClN3OS — CID 80546827

IUPAC6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2CCOCC2)n1
InChIInChI=1S/C11H16ClN3OS/c1-17-11-14-9(12)6-10(15-11)13-7-8-2-4-16-5-3-8/h6,8H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyHFZURGWKBCSFBG-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.69
Rot. Bonds4

About 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine

6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine (PubChem CID 80546827) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
PubChem CID80546827
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2CCOCC2)n1
InChIInChI=1S/C11H16ClN3OS/c1-17-11-14-9(12)6-10(15-11)13-7-8-2-4-16-5-3-8/h6,8H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyHFZURGWKBCSFBG-UHFFFAOYSA-N
XLogP2.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine (CID 80546827) is 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine is CSc1nc(Cl)cc(NCC2CCOCC2)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is HFZURGWKBCSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-17-11-14-9(12)6-10(15-11)13-7-8-2-4-16-5-3-8/h6,8H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 273.79 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80546827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).